7-(bromomethyl)-3H-benzimidazole-2,4-diamine

C8H9BrN4 — CID 130780242

IUPAC7-(bromomethyl)-3H-benzimidazole-2,4-diamine
SMILESNc1nc2c(CBr)ccc(N)c2[nH]1
InChIInChI=1S/C8H9BrN4/c9-3-4-1-2-5(10)7-6(4)12-8(11)13-7/h1-2H,3,10H2,(H3,11,12,13)
InChIKeyMCCUCFUQBJLQHV-UHFFFAOYSA-N
MW241.09 g/mol
LogP1.62
Rot. Bonds1

About 7-(bromomethyl)-3H-benzimidazole-2,4-diamine

7-(bromomethyl)-3H-benzimidazole-2,4-diamine (PubChem CID 130780242) has the molecular formula C8H9BrN4 and a molecular weight of 241.09 g/mol. Its IUPAC name is 7-(bromomethyl)-3H-benzimidazole-2,4-diamine.

Molecular Properties

Compound Name7-(bromomethyl)-3H-benzimidazole-2,4-diamine
PubChem CID130780242
Molecular FormulaC8H9BrN4
Molecular Weight241.09 g/mol
Exact Mass240.00
IUPAC Name7-(bromomethyl)-3H-benzimidazole-2,4-diamine
SMILESNc1nc2c(CBr)ccc(N)c2[nH]1
InChIInChI=1S/C8H9BrN4/c9-3-4-1-2-5(10)7-6(4)12-8(11)13-7/h1-2H,3,10H2,(H3,11,12,13)
InChIKeyMCCUCFUQBJLQHV-UHFFFAOYSA-N
XLogP1.62
TPSA80.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.09
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2-amino-7-bromo-1H-benzimidazol-4-yl)methanol
CID 130837922
7-nitro-3H-benzimidazole-2,4-diamine
CID 137243204
2-bromo-4-(bromomethyl)-7-iodo-1H-benzimidazole
CID 130924477
7-methoxy-1H-benzimidazole-2,4-diamine
CID 130849289
5-bromo-4-(bromomethyl)-1H-benzimidazol-2-amine
CID 130883683
4-(chloromethyl)-1H-benzimidazole-2,5-diamine
CID 131080307
1H-benzimidazole-2,4-diamine;hydrochloride
CID 169014009
2-amino-7-(furan-2-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135457912
2-amino-7-[(4-propan-2-ylphenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135536690
1,4,5,8-tetrakis(bromomethyl)biphenylene
CID 13401426
3-(bromomethyl)pyridin-4-amine
CID 18674607
2-amino-7-[(4-iodophenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135500041

Frequently Asked Questions

What is the IUPAC name of 7-(bromomethyl)-3H-benzimidazole-2,4-diamine?
The IUPAC name of 7-(bromomethyl)-3H-benzimidazole-2,4-diamine (CID 130780242) is 7-(bromomethyl)-3H-benzimidazole-2,4-diamine.
What is the SMILES notation for 7-(bromomethyl)-3H-benzimidazole-2,4-diamine?
The canonical SMILES for 7-(bromomethyl)-3H-benzimidazole-2,4-diamine is Nc1nc2c(CBr)ccc(N)c2[nH]1.
What is the InChIKey of 7-(bromomethyl)-3H-benzimidazole-2,4-diamine?
The InChIKey is MCCUCFUQBJLQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN4/c9-3-4-1-2-5(10)7-6(4)12-8(11)13-7/h1-2H,3,10H2,(H3,11,12,13).
What are the key properties of 7-(bromomethyl)-3H-benzimidazole-2,4-diamine?
7-(bromomethyl)-3H-benzimidazole-2,4-diamine has a molecular weight of 241.09 g/mol, XLogP of 1.62, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(bromomethyl)-3H-benzimidazole-2,4-diamine is sourced from PubChem (CID 130780242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).